2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide

C19H15ClFN5O3 — CID 41171113

About 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide

2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 41171113) has the molecular formula C19H15ClFN5O3 and a molecular weight of 415.81 g/mol. Its IUPAC name is 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• PubChem CID: 41171113
• Molecular Formula: C19H15ClFN5O3
• Molecular Weight: 415.81 g/mol
• Exact Mass: 415.08
• IUPAC Name: 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C19H15ClFN5O3/c1-10-2-3-11(20)8-14(10)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)13-6-4-12(21)5-7-13/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m0/s1
• InChIKey: GQRFTTNITNPGME-IRXDYDNUSA-N
• XLogP: 2.72
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.81
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The IUPAC name of 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide (CID 41171113) is 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.

What is the InChIKey of 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

The InChIKey is GQRFTTNITNPGME-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H15ClFN5O3/c1-10-2-3-11(20)8-14(10)22-15(27)9-25-17-16(23-24-25)18(28)26(19(17)29)13-6-4-12(21)5-7-13/h2-8,16-17H,9H2,1H3,(H,22,27)/t16-,17-/m0/s1.

What are the key properties of 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide?

2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 415.81 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 41171113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).